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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Fedorov D. G., Sorokin P. B., Sakai S., Entani S., Ohtomo M., Matsumoto Y., Naramoto H.
Заглавие : Intrinsic edge asymmetry in narrow zigzag hexagonal heteroatomic nanoribbons causes their subtle uniform curvature
Место публикации : J. Phys. Chem. Lett. - 2012. - Vol. 3, Is. 15. - P.2003-2008. - ISSN 1948-7185, DOI 10.1021/jz300625t
Примечания : Cited References: 42. - This work was supported by JAEA Research fellowship (P.V.A.). P.V.A. also acknowledges JAEA ASRC and the Molecular Spintronics Group for hospitality and fruitful collaboration. D.G.F. thanks Prof. Kazuo Kitaura for many fruitful discussions and the Next Generation SuperComputing Project, Nanoscience Program and Strategic Programs for Innovative Research (MEXT, Japan) for financial support. This work was partially supported by Russian Ministry of Education and Science (Contract No. 16.552.11.7014) (P.B.S.).
Предметные рубрики: MOLECULAR-ORBITAL METHOD
WALLED CARBON NANOTUBES
GRAPHENE NANORIBBONS
ELECTRONIC-STRUCTURE
OPTICAL-TRANSITIONS
SOLIDS
BOND
Aromatic rings
Conical surfaces
Finite length
Fragment molecular orbital methods
Graphene nanoribbons
Intrinsic curvature
Nanoribbons
Out-of-plane
Structural stress
Ключевые слова (''Своб.индексиров.''): zigzag nanoribbons--hexagonal atomic lattices--fluorine-terminated graphene
Аннотация: The atomic and electronic structure of narrow zigzag nanoribbons with finite length, consisting of graphene terminated by fluorine on one side, hexagonal (h) h-BN, and h-SiC were studied with density functional theory. It is found that the asymmetry of nanoribbon edges causes a uniform curvature of the ribbons due to structural stress in the aromatic ring plane. Narrow graphene nanoribbons terminated with fluorine on one side demonstrate a considerable out-of-plane bend, suggesting that the nanoribbon is a fraction of a conical surface. It is shown that the intrinsic curvature of the narrow nanoribbons destroys the periodicity and results in a systematic cancellation of the dipole moment. The in- and out- of-plane curvature of thin arcs allows their closure in nanorings or cone fragments of giant diameter. Using the fragment molecular orbital method, we optimized the structure of a planar giant arc and a closed ring of h-BN with a diameter of 105 nm.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Kuzubov A. A., Sakai, Seiji, Ohtomo, Manabu, Entani, Shiro, Matsumoto, Yoshihiro, Naramoto, Hiroshi, Eleseeva N. S.
Заглавие : Contact-induced spin polarization in graphene/h-BN/Ni nanocomposites
Место публикации : J. Appl. Phys.: American Institute of Physics, 2012. - Vol. 112, Is. 11. - Ст.114303. - P. - ISSN 0021-8979, DOI 10.1063/1.4767134
Примечания : Cited References: 47. - This work was supported by JAEA Research fellowship (P.V.A.). P.V.A. also acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration. The authors are grateful to the ICS SB RAS and SFU CC (Krasnoyarsk), ISC RAS and MSU CRC, (SKIF MSU "Chebyshev", Moscow) for computer resources. This work was partially supported by the RFBR grant 12-02-31417.
Предметные рубрики: HEXAGONAL BORON-NITRIDE
TRILAYER GRAPHENE
NI(111) SURFACE
GRAPHITE
APPROXIMATION
SPINTRONICS
DIFFRACTION
SIMULATION
SUBSTRATE
CARBON
Аннотация: Atomic and electronic structure of graphene/Ni(111), h-BN/Ni(111) and graphene/h-BN/Ni(111) nanocomposites with different numbers of graphene and h-BN layers and in different mutual arrangements of graphene/Ni and h-BN/Ni at the interfaces was studied using LDA/PBC/PW technique. Using the same technique corresponding graphene, h-BN and graphene/h-BN structures without the Ni plate were calculated for the sake of comparison. It was suggested that C-top:C-fcc and N-top:B-fcc configurations are energetically favorable for the graphene/Ni and h-BN/Ni interfaces, respectively. The Ni plate was found to induce a significant degree of spin polarization in graphene and h-BN through exchange interactions of the electronic states located on different fragments. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4767134]
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Sakai S., Entani S., Matsumoto Y., Naramoto, Hiroshi
Заглавие : Ab initio LC-DFT study of graphene, multilayer graphenes and graphite
Место публикации : Chem. Phys. Lett.: Elsevier Science BV, 2011. - Vol. 508, Is. 1-3. - P.86-89. - ISSN 0009-2614, DOI 10.1016/j.cplett.2011.04.016
Примечания : Cited References: 32. - This work was supported by JAEA Research fellowship (P.V.A.). P.V.A. also acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration.
Предметные рубрики: DENSITY
NANORIBBONS
PERFORMANCE
FUNCTIONALS
FULLERENE
COBALT
FILMS
Аннотация: Atomic structure of graphene, bi-, tri-, tetralayer graphenes and graphite as well was studied using ab initio HSE, LDA and PBE DFT approaches in periodic boundary conditions. Based on comparison of theoretical results with experimental data the performance of the methods was estimated. It was found that long-range corrected HSE potential is the most reliable DFT approximation to reproduce the atomic structure of weakly bound multilayer graphenes and graphite as well. (C) 2011 Elsevier B. V. All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Eliseeva N. S., Kuzubov A. A., Ovchinnikov S. G., Serzhantova M. V., Tomilin F. N., Fedorov A. S.
Заглавие : Theoretical study of the magnetic properties of ordered vacancies in 2D hexagonal structures: Graphene, 2D-SiC, and h-BN
Место публикации : JETP Letters. - 2012. - Vol. 95, Is. 11. - P.555-559. - ISSN 0021-3640, DOI 10.1134/S0021364012110045
Примечания : Cited References: 29
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
METALS
TRANSITION
DEFECTS
STATE
Аннотация: The magnetic properties of vacancies in 2D hexagonal structures-graphene and 2D-SiC and h-BN monolayers-have been studied. It has been found that a local magnetic moment exists in all listed systems in the presence of vacancies. However, in 2D hexagonal silicon carbide, the local magnetic moment appears only in the presence of silicon vacancy. In addition, the effect of the distance between vacancies in a monolayer on transitions between the ferromagnetic and antiferromagnetic states has been revealed.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Popov Z. I., Fedorov D. A., Eliseeva N. S., Serjantova M. V., Kuzubov A. A.
Заглавие : DFT investigation of the influence of ordered vacancies on elastic and magnetic properties of graphene and graphene-like SiC and BN structures
Место публикации : Phys. Status Solidi B. - 2012. - Vol. 249, Is. 12. - P.2549-2552. - ISSN 0370-1972, DOI 10.1002/pssb.201200105
Примечания : Cited References: 32. - The work was supported by The Ministry of education and science of Russia, project 14.B37.21.0163. The authors express their gratitude to the Joint Supercomputer Center, Russian Academy of Sciences, Moscow and the supercomputer center of the Moscow State University (SKIF-MGU) for the possibility of using their computer clusters to perform all calculations.
Предметные рубрики: WALLED CARBON NANOTUBES
INITIO MOLECULAR-DYNAMICS
AB-INITIO
DEFECTS
STATE
MONOLAYER
POINTS
Ключевые слова (''Своб.индексиров.''): boron nitride--carbon silicide--elastic properties--graphene--magnetic properties--vacancies
Аннотация: Influence of ordered monovacancies on elastic properties of graphene is theoretically investigated by density functional theory (DFT) calculations. Inverse linear dependence of the graphene Young's modulus on the concentration of vacancies has been revealed and migration rate of the vacancies has been calculated as a function of applied strain. It is shown that the migration rate can be controlled by applying various strains or temperatures. The influence of ordered monovacancies on magnetic properties of graphene as well as graphene-like hexagonal carbon silicide (2D-SiC) and the boron nitride (h-BN) structures is investigated. It is established that the presence of vacancies in all systems yields the appearance of local magnetic moment. However, in 2D-SiC structure the magnetic moment occurs only in the case of a Si vacancy. Influence of the distance between vacancies on the ferromagnetic or anti-ferromagnetic ordering for all structures is established. (C) 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zalipaev V. V., Maksimov D. N., Linton C. M., Kusmartsev F. V.
Заглавие : Spectrum of localized states in graphene quantum dots and wires
Место публикации : Phys. Lett. A. - 2013. - Vol. 377, Is. 3-4. - P.216-221. - ISSN 0375-9601, DOI 10.1016/j.physleta.2012.11.028
Ключевые слова (''Своб.индексиров.''): generalized bohr-sommerfeld quantization condition--graphene--high-energy eigenstates--semiclassical approximation--tunneling
Аннотация: We developed semiclassical method and show that any smooth potential in graphene describing elongated a quantum dot or wire may behave as a barrier or as a trapping well or as a double barrier potential, Fabry-Perot structure, for 1D Schrodinger equation. The energy spectrum of quantum wires has been found and compared with numerical simulations. We found that there are two types of localized states, stable and metastable, having finite life time. These life times are calculated, as is the form of the localized wave functions which are exponentially decaying away from the wire in the perpendicular direction. В© 2012 Elsevier B.V. All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Anan'eva Y. E., Fedorov A. S., Tomilin F. N., Krasnov P. O.
Заглавие : Quantum-chemical calculations on the stability and mobility of vacancies in graphene
Место публикации : Russ. J. Phys. Chem. A: MAIK Nauka-Interperiodica / Springer, 2012. - Vol. 86, Is. 7. - P.1088-1090. - ISSN 0036-0244, DOI 10.1134/S0036024412070126
Примечания : Cited References: 18
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
TRANSITION
POINTS
METALS
LAYERS
Ключевые слова (''Своб.индексиров.''): graphene--defects--quantum-chemical simulation--deformations
Аннотация: Thermodynamic stabilities of mono- and bivacancies in graphene for deformed and nondeformed lattices are estimated by means of quantum-chemical calculations. Monovacancy hopping constants are evaluated in dependence on the applied uniaxial deformations.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kagan M. Y., Val'kov V. V., Mitskan V. A., Korovushkin M. M.
Заглавие : The Kohn-Luttinger superconductivity in idealized doped graphene
Коллективы : Program of the Division of Physical Sciences of the Russian Academy of Sciences [11.3.1]; Russian Foundation for Basic Research [14-02-00058, 14-02-31237]; Council of the President of the Russian Federation [MK-526.2013.2]; Dynasty Foundation
Место публикации : Solid State Commun.: PERGAMON-ELSEVIER SCIENCE LTD, 2014. - Vol. 188. - P.61-66. - ISSN 0038-1098, DOI 10.1016/j.ssc.2014.03.001. - ISSN 1879-2766
Примечания : Cited References: 31. - This work was supported by the Program of the Division of Physical Sciences of the Russian Academy of Sciences (Project 11.3.1), and the Russian Foundation for Basic Research (Projects 14-02-00058 and 14-02-31237). One of the authors (M.M.K.) acknowledges the support of the Council of the President of the Russian Federation (Project MK-526.2013.2), and the Dynasty Foundation.
Предметные рубрики: REPULSIVE INTERACTIONS
HUBBARD-MODEL
SUPERFLUIDITY
INSTABILITY
MECHANISM
DENSITY
SYSTEMS
Ключевые слова (''Своб.индексиров.''): graphene--superconductivity
Аннотация: Idealized graphene monolayer is considered neglecting the van der Waals potential of the substrate and the role of the nonmagnetic impurities. The effect of the long-range Coulomb repulsion in an ensemble of Dirac fermions on the formation of the superconducting pairing in a monolayer is studied in the framework of the Kohn-Luttinger mechanism. The electronic structure of graphene is described in the strong coupling Wannier representation on the hexagonal lattice. We use the Shubin-Vonsowsky model which takes into account the intra- and intersite Coulomb repulsions of electrons. The Cooper instability is established by solving the Bethe-Salpeter integral equation, in which the role of the effective interaction is played by the renormalized scattering amplitude. The renormalized amplitude contains the Kohn-Luttinger polarization contributions up to and including the second-order terms in the Coulomb repulsion. We construct the superconductive phase diagram for the idealized graphene monolayer and show that the Kohn-Luttinger renormalizations and the intersite Coulomb repulsion significantly affect the interplay between the superconducting phases with f-, d+id-, and p+ip-wave symmetries of the order parameter. (C) 2014 Elsevier Ltd. All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Pichugin K. N., Pudlak M., Nazmitdinov R. G.
Заглавие : Spin-orbit effects in carbon nanotubes - Analytical results
Место публикации : Eur. Phys. J. B: Springer, 2014. - Vol. 87, Is. 6. - Ст.124. - ISSN 1434-6028, DOI 10.1140/epjb/e2014-50076-6. - ISSN 1434-6036
Примечания : Cited References: 21
Предметные рубрики: ELECTRONS
TRANSPORT
GRAPHENE
Аннотация: Energy spectra and transport properties of armchair nanotubes with curvature induced spin-orbit interaction are investigated thoroughly. The spin-orbit interaction consists of two terms: the first one preserves the spin symmetry in rotating frame, while the second one breaks it. It is found that the both terms are equally important: (i) at scattering on the potential step which mimics a long-range potential in the nanotubes; (ii) at transport via nanotube quantum dots. It is shown that an armchair nanotube with the first spin-orbit term works as an ideal spin-filter, while the second term produces a parasitic inductance.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kagan M. Y., Val'kov V. V., Mitskan V. A., Korovushkin M. M.
Заглавие : The Kohn-Luttinger effect and anomalous pairing in new superconducting systems and graphene
Коллективы : Physics Department of the Russian Academy of Sciences [P.3.1]; Russian Foundation for Basic Research [14-02-00058, 14-02-31237]; Russian Federation [MK-526.2013.2]; Dynasty Foundation
Место публикации : J. Exp. Theor. Phys.: MAIK Nauka-Interperiodica / Springer, 2014. - Vol. 118, Is. 6. - P.995-1011. - ISSN 1063-7761, DOI 10.1134/S1063776114060132. - ISSN 1090-6509
Примечания : Cited References: 114. - This study was supported by the Program of the Physics Department of the Russian Academy of Sciences (project no. P.3.1) and the Russian Foundation for Basic Research (project nos. 14-02-00058 and 14-02-31237). The work of two coauthors (M. M. K. and V.A.M) was supported financially by grant no. MK-526.2013.2 of the President of the Russian Federation and the Dynasty Foundation.
Предметные рубрики: P-WAVE SUPERCONDUCTIVITY
EXTENDED HUBBARD-MODEL
NARROW ENERGY-BANDS
2D KONDO-LATTICE
FERMI GAS
REPULSIVE INTERACTIONS
ELECTRON CORRELATIONS
COOPER INSTABILITY
PHASE-DIAGRAM
SPECTRUM
Аннотация: We present a review of theoretical investigations into the Kohn-Luttinger nonphonon superconductivity mechanism in various 3D and 2D repulsive electron systems described by the Fermi-gas, Hubbard, and Shubin-Vonsovsky models. Phase diagrams of the superconducting state are considered, including regions of anomalous s-, p-, and d-wave pairing. The possibility of a strong increase in the superconducting transition temperature T c even for a low electron density is demonstrated by analyzing the spin-polarized case or the two-band situation. The Kohn-Luttinger theory explains or predicts superconductivity in various materials such as heterostructures and semimetals, superlattices and dichalcogenides, high-T c superconductors and heavy-fermion systems, layered organic superconductors, and ultracold Fermi gases in magnetic traps. This theory also describes the anomalous electron transport and peculiar polaron effects in the normal state of these systems. The theory can be useful for explaining the origin of superconductivity and orbital currents (chiral anomaly) in systems with the Dirac spectrum of electrons, including superfluid 3He-A, doped graphene, and topological superconductors.
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